CID 11765446

Ethoxazorutoside

Structural Information

Molecular Formula
C33H41NO17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OCCN6CCOCC6)O)O)O)O)O)O)O
InChI
InChI=1S/C33H41NO17/c1-14-23(38)26(41)28(43)32(48-14)47-13-21-24(39)27(42)29(44)33(50-21)51-31-25(40)22-18(37)11-16(35)12-20(22)49-30(31)15-2-3-19(17(36)10-15)46-9-6-34-4-7-45-8-5-34/h2-3,10-12,14,21,23-24,26-29,32-33,35-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1
InChIKey
FPEWXTXBURZCKT-VVSTWUKXSA-N
Compound name
5,7-dihydroxy-2-[3-hydroxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

723.2374 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.244676 255.3
[M+Na]+ 746.226618 257.6
[M-H]- 722.230124 249.1
[M+NH4]+ 741.271223 255.8
[M+K]+ 762.200558 253.7
[M+H-H2O]+ 706.234660 249.3
[M+HCOO]- 768.235601 257.3
[M+CH3COO]- 782.251251 260.9
[M+Na-2H]- 744.212066 277.2
[M]+ 723.23685142 264.0
[M]- 723.23794858 264.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe